2-[2-(1-carboxyethylcarbamoylamino)ethylcarbamoylamino]propanoic acid

C10H18N4O6 — CID 3774706

IUPAC2-[2-(1-carboxyethylcarbamoylamino)ethylcarbamoylamino]propanoic acid
SMILESCC(NC(=O)NCCNC(=O)NC(C)C(=O)O)C(=O)O
InChIInChI=1S/C10H18N4O6/c1-5(7(15)16)13-9(19)11-3-4-12-10(20)14-6(2)8(17)18/h5-6H,3-4H2,1-2H3,(H,15,16)(H,17,18)(H2,11,13,19)(H2,12,14,20)
InChIKeyRDVISZKVVPEWHR-UHFFFAOYSA-N
MW290.28 g/mol
LogP-1.47
Rot. Bonds7

About 2-[2-(1-carboxyethylcarbamoylamino)ethylcarbamoylamino]propanoic acid

2-[2-(1-carboxyethylcarbamoylamino)ethylcarbamoylamino]propanoic acid (PubChem CID 3774706) has the molecular formula C10H18N4O6 and a molecular weight of 290.28 g/mol. Its IUPAC name is 2-[2-(1-carboxyethylcarbamoylamino)ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-[2-(1-carboxyethylcarbamoylamino)ethylcarbamoylamino]propanoic acid
PubChem CID3774706
Molecular FormulaC10H18N4O6
Molecular Weight290.28 g/mol
Exact Mass290.12
IUPAC Name2-[2-(1-carboxyethylcarbamoylamino)ethylcarbamoylamino]propanoic acid
SMILESCC(NC(=O)NCCNC(=O)NC(C)C(=O)O)C(=O)O
InChIInChI=1S/C10H18N4O6/c1-5(7(15)16)13-9(19)11-3-4-12-10(20)14-6(2)8(17)18/h5-6H,3-4H2,1-2H3,(H,15,16)(H,17,18)(H2,11,13,19)(H2,12,14,20)
InChIKeyRDVISZKVVPEWHR-UHFFFAOYSA-N
XLogP-1.47
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.28
LogP ≤ 5-1.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Ala-Ala-Ala
CID 5478845
2-(Carbamoylamino)propanoic acid
CID 426409
Alanyl-alanyl-alanyl-alanine
CID 5478846
(2S)-2-(carbamoylamino)propanoic acid
CID 1535936
H-Ala-Ala-Ala-Ala-Ala-OH
CID 5478841
N-Carbamoyl-Alanine
CID 1535935
2-[2-(2-Aminopropanoylamino)propanoylamino]propanoic acid
CID 263468
2-Methyl-2-[(propylcarbamoyl)amino]propanoic acid
CID 16790848
L-Alanylglycylglycylglycine
CID 6427055
H-Ala-Ala-D-Ala-OH
CID 111104
H-Ala-D-Ala-Ala-OH
CID 7017967
N-Acetyl-L-alanyl-L-alanyl-L-alanine
CID 5483957

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-carboxyethylcarbamoylamino)ethylcarbamoylamino]propanoic acid?
The IUPAC name of 2-[2-(1-carboxyethylcarbamoylamino)ethylcarbamoylamino]propanoic acid (CID 3774706) is 2-[2-(1-carboxyethylcarbamoylamino)ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for 2-[2-(1-carboxyethylcarbamoylamino)ethylcarbamoylamino]propanoic acid?
The canonical SMILES for 2-[2-(1-carboxyethylcarbamoylamino)ethylcarbamoylamino]propanoic acid is CC(NC(=O)NCCNC(=O)NC(C)C(=O)O)C(=O)O.
What is the InChIKey of 2-[2-(1-carboxyethylcarbamoylamino)ethylcarbamoylamino]propanoic acid?
The InChIKey is RDVISZKVVPEWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O6/c1-5(7(15)16)13-9(19)11-3-4-12-10(20)14-6(2)8(17)18/h5-6H,3-4H2,1-2H3,(H,15,16)(H,17,18)(H2,11,13,19)(H2,12,14,20).
What are the key properties of 2-[2-(1-carboxyethylcarbamoylamino)ethylcarbamoylamino]propanoic acid?
2-[2-(1-carboxyethylcarbamoylamino)ethylcarbamoylamino]propanoic acid has a molecular weight of 290.28 g/mol, XLogP of -1.47, 7 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-carboxyethylcarbamoylamino)ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 3774706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).